# generated using pymatgen
data_Fe3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55046698
_cell_length_b   10.39627521
_cell_length_c   46.74725498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3C
_chemical_formula_sum   'Fe120 C40'
_cell_volume   3183.50944948
_cell_formula_units_Z   40
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe1  1  0.249568  0.181151  0.305238  1
  Fe  Fe2  1  0.250348  0.787709  0.351721  1
  Fe  Fe3  1  0.764070  0.935085  0.276960  1
  Fe  Fe4  1  0.748231  0.535741  0.323119  1
  Fe  Fe5  1  0.240582  0.950735  0.312396  1
  Fe  Fe6  1  0.250495  0.554473  0.358880  1
  Fe  Fe7  1  0.747944  0.696593  0.284305  1
  Fe  Fe8  1  0.743949  0.304249  0.330699  1
  Fe  Fe9  1  0.429697  0.225324  0.355476  1
  Fe  Fe10  1  0.430551  0.623140  0.307572  1
  Fe  Fe11  1  0.566418  0.078327  0.313157  1
  Fe  Fe12  1  0.568656  0.690948  0.359187  1
  Fe  Fe13  1  0.074806  0.794329  0.278113  1
  Fe  Fe14  1  0.076140  0.380176  0.321753  1
  Fe  Fe15  1  0.922325  0.869880  0.324091  1
  Fe  Fe16  1  0.931096  0.264577  0.278701  1
  Fe  Fe17  1  0.566764  0.864546  0.327302  1
  Fe  Fe18  1  0.571547  0.265656  0.282487  1
  Fe  Fe19  1  0.435369  0.823255  0.279630  1
  Fe  Fe20  1  0.430162  0.404467  0.323235  1
  Fe  Fe21  1  0.914887  0.109822  0.315954  1
  Fe  Fe22  1  0.923160  0.706577  0.360327  1
  Fe  Fe23  1  0.074982  0.220445  0.359340  1
  Fe  Fe24  1  0.074759  0.616097  0.313611  1
  Fe  Fe25  1  0.249885  0.392803  0.397450  1
  Fe  Fe26  1  0.249748  0.998105  0.442736  1
  Fe  Fe27  1  0.746151  0.142467  0.368621  1
  Fe  Fe28  1  0.747954  0.749155  0.413900  1
  Fe  Fe29  1  0.250917  0.160550  0.404525  1
  Fe  Fe30  1  0.250246  0.765880  0.450050  1
  Fe  Fe31  1  0.745821  0.908744  0.375863  1
  Fe  Fe32  1  0.747910  0.516307  0.421370  1
  Fe  Fe33  1  0.427980  0.434855  0.448496  1
  Fe  Fe34  1  0.428469  0.830423  0.402121  1
  Fe  Fe35  1  0.569583  0.303374  0.405513  1
  Fe  Fe36  1  0.570891  0.912097  0.451030  1
  Fe  Fe37  1  0.074566  0.992596  0.366809  1
  Fe  Fe38  1  0.073734  0.598221  0.412723  1
  Fe  Fe39  1  0.924512  0.082337  0.414165  1
  Fe  Fe40  1  0.924276  0.476004  0.368766  1
  Fe  Fe41  1  0.569906  0.079235  0.416265  1
  Fe  Fe42  1  0.568774  0.471304  0.372009  1
  Fe  Fe43  1  0.425091  0.004704  0.367481  1
  Fe  Fe44  1  0.427442  0.605242  0.413101  1
  Fe  Fe45  1  0.924853  0.313844  0.406284  1
  Fe  Fe46  1  0.925491  0.917834  0.451393  1
  Fe  Fe47  1  0.073124  0.433487  0.449621  1
  Fe  Fe48  1  0.072971  0.827720  0.403909  1
  Fe  Fe49  1  0.250128  0.604145  0.488404  1
  Fe  Fe50  1  0.250473  0.210242  0.533756  1
  Fe  Fe51  1  0.748701  0.355122  0.459482  1
  Fe  Fe52  1  0.748814  0.961036  0.504889  1
  Fe  Fe53  1  0.250385  0.371382  0.495714  1
  Fe  Fe54  1  0.250498  0.977297  0.541121  1
  Fe  Fe55  1  0.748725  0.122175  0.466847  1
  Fe  Fe56  1  0.749071  0.728274  0.512199  1
  Fe  Fe57  1  0.428092  0.646453  0.539403  1
  Fe  Fe58  1  0.427830  0.040338  0.494109  1
  Fe  Fe59  1  0.571793  0.518920  0.496735  1
  Fe  Fe60  1  0.571541  0.124477  0.542132  1
  Fe  Fe61  1  0.073195  0.203183  0.458260  1
  Fe  Fe62  1  0.073137  0.809693  0.503676  1
  Fe  Fe63  1  0.926352  0.293138  0.505612  1
  Fe  Fe64  1  0.926090  0.687457  0.460094  1
  Fe  Fe65  1  0.571368  0.292080  0.506494  1
  Fe  Fe66  1  0.571106  0.685965  0.461200  1
  Fe  Fe67  1  0.427659  0.207942  0.458471  1
  Fe  Fe68  1  0.427406  0.813499  0.503868  1
  Fe  Fe69  1  0.926062  0.522726  0.496927  1
  Fe  Fe70  1  0.926003  0.129235  0.542343  1
  Fe  Fe71  1  0.073110  0.644961  0.540509  1
  Fe  Fe72  1  0.072847  0.039280  0.494992  1
  Fe  Fe73  1  0.251288  0.816113  0.579233  1
  Fe  Fe74  1  0.253380  0.423671  0.624741  1
  Fe  Fe75  1  0.748953  0.566539  0.550553  1
  Fe  Fe76  1  0.748282  0.171870  0.596079  1
  Fe  Fe77  1  0.251244  0.583265  0.586704  1
  Fe  Fe78  1  0.253048  0.189954  0.631982  1
  Fe  Fe79  1  0.749451  0.334316  0.557867  1
  Fe  Fe80  1  0.749314  0.939616  0.603153  1
  Fe  Fe81  1  0.430424  0.861116  0.628595  1
  Fe  Fe82  1  0.429291  0.253185  0.584338  1
  Fe  Fe83  1  0.571757  0.727178  0.587502  1
  Fe  Fe84  1  0.574104  0.327717  0.633123  1
  Fe  Fe85  1  0.073707  0.414583  0.549210  1
  Fe  Fe86  1  0.074345  0.018575  0.594319  1
  Fe  Fe87  1  0.926228  0.504699  0.596695  1
  Fe  Fe88  1  0.926075  0.898931  0.550983  1
  Fe  Fe89  1  0.570729  0.501997  0.598482  1
  Fe  Fe90  1  0.571219  0.897564  0.552107  1
  Fe  Fe91  1  0.428306  0.420319  0.549573  1
  Fe  Fe92  1  0.429616  0.029044  0.595090  1
  Fe  Fe93  1  0.925464  0.734197  0.587880  1
  Fe  Fe94  1  0.924640  0.339820  0.633794  1
  Fe  Fe95  1  0.074923  0.856417  0.631837  1
  Fe  Fe96  1  0.074686  0.250084  0.586437  1
  Fe  Fe97  1  0.255249  0.028168  0.669904  1
  Fe  Fe98  1  0.251255  0.635828  0.716299  1
  Fe  Fe99  1  0.748704  0.777946  0.641723  1
  Fe  Fe100  1  0.758614  0.381684  0.688207  1
  Fe  Fe101  1  0.250968  0.796680  0.677485  1
  Fe  Fe102  1  0.235133  0.397336  0.723645  1
  Fe  Fe103  1  0.748851  0.544711  0.648883  1
  Fe  Fe104  1  0.749631  0.151267  0.695365  1
  Fe  Fe105  1  0.427650  0.066764  0.718118  1
  Fe  Fe106  1  0.432431  0.467871  0.673303  1
  Fe  Fe107  1  0.569038  0.927955  0.677369  1
  Fe  Fe108  1  0.563833  0.509168  0.720975  1
  Fe  Fe109  1  0.076036  0.625850  0.640277  1
  Fe  Fe110  1  0.084311  0.222593  0.684651  1
  Fe  Fe111  1  0.924441  0.716321  0.686993  1
  Fe  Fe112  1  0.924217  0.111973  0.641264  1
  Fe  Fe113  1  0.568648  0.709281  0.693031  1
  Fe  Fe114  1  0.569503  0.107095  0.645127  1
  Fe  Fe115  1  0.430540  0.641470  0.641417  1
  Fe  Fe116  1  0.432782  0.254085  0.687447  1
  Fe  Fe117  1  0.923060  0.952240  0.678850  1
  Fe  Fe118  1  0.924392  0.538088  0.722490  1
  Fe  Fe119  1  0.068104  0.067842  0.721903  1
  Fe  Fe120  1  0.076875  0.462539  0.676512  1
  C  C121  1  0.245789  0.765949  0.310918  1
  C  C122  1  0.246968  0.369868  0.356674  1
  C  C123  1  0.749844  0.006033  0.340926  1
  C  C124  1  0.752273  0.399161  0.295446  1
  C  C125  1  0.244912  0.085746  0.340466  1
  C  C126  1  0.244068  0.478251  0.295996  1
  C  C127  1  0.749910  0.119265  0.280030  1
  C  C128  1  0.749756  0.720391  0.325071  1
  C  C129  1  0.247659  0.976072  0.401934  1
  C  C130  1  0.248922  0.581318  0.447625  1
  C  C131  1  0.750961  0.218655  0.431779  1
  C  C132  1  0.751067  0.612442  0.386258  1
  C  C133  1  0.248165  0.295984  0.432481  1
  C  C134  1  0.247602  0.690476  0.386695  1
  C  C135  1  0.751815  0.326844  0.371463  1
  C  C136  1  0.750775  0.933651  0.416575  1
  C  C137  1  0.249068  0.186907  0.492993  1
  C  C138  1  0.248846  0.792803  0.538472  1
  C  C139  1  0.750646  0.430478  0.522746  1
  C  C140  1  0.750480  0.824795  0.477129  1
  C  C141  1  0.248719  0.507624  0.523475  1
  C  C142  1  0.248552  0.901941  0.477857  1
  C  C143  1  0.750353  0.539615  0.462131  1
  C  C144  1  0.750131  0.145511  0.507610  1
  C  C145  1  0.248424  0.398769  0.584030  1
  C  C146  1  0.247385  0.005577  0.629141  1
  C  C147  1  0.751595  0.641942  0.613908  1
  C  C148  1  0.751034  0.036435  0.568123  1
  C  C149  1  0.248133  0.719979  0.614346  1
  C  C150  1  0.248238  0.113763  0.568825  1
  C  C151  1  0.750277  0.751100  0.552978  1
  C  C152  1  0.751539  0.356347  0.598670  1
  C  C153  1  0.249443  0.612025  0.675533  1
  C  C154  1  0.249289  0.213146  0.720574  1
  C  C155  1  0.755130  0.854167  0.704608  1
  C  C156  1  0.754287  0.246675  0.660137  1
  C  C157  1  0.246925  0.933257  0.705158  1
  C  C158  1  0.249355  0.326382  0.659678  1
  C  C159  1  0.752230  0.962551  0.643929  1
  C  C160  1  0.753409  0.566471  0.689685  1
